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We compared the effectiveness of different molecular surface electrostatic potential (MESP)-based methods for calculating the density of CHNO explosives. Densities computed for 221 CHNO explosives of different chemical nature and functional groups and compared with the experimental values. The CHNO explosives in this work are divided into seven groups as group I nitrate-esters, group II nitramines, group III azides, group IV energetic materials containing benzene ring, group V energetic materials containing caged and strained rings, group VI energetic materials containing heterocyclic backbone, and group VII are the energetic materials containing fused ring. The computed densities using molecular volume method, Lee method, Kim method, Politzer method, and Rice method judged with experimental data indicates that Politzer and Rice method can be applied for the prediction of density. This study will be useful in selecting an MESP-based approach for the density estimation and directing research efforts towards the development of new CHNO explosives. Graphical Abstract The effectiveness of different molecular surface electrostatic potential (MESP)-based methods such as Lee method, Kim method, Politzer method, and Rice method for calculating the density of 221 CHNO explosives is assessed. The CHNO explosives are divided into seven groups as nitrate-esters, nitramines, azides, energetic materials containing- benzene ring, -caged and strained rings, -heterocyclic backbone, and -fused ring.

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The application of average atomic volumes to predict the crystal densities of benzene-derived energetic compounds of general formula C H N O is presented, along with the reliability of this method. The densities of 119 neutral nitrobenzenes, energetic salts, and cocrystals with diverse compositions were estimated and compared with experimental data. Of the 74 nitrobenzenes for which direct comparisons could be made, the % error in the estimated density was within 0-3% for 54 compounds, 3-5% for 12 compounds, and 5-8% for the remaining 8 compounds. Among 45 energetic salts and cocrystals, the % error in the estimated density was within 0-3% for 25 compounds, 3-5% for 13 compounds, and 5-7.4% for 7 compounds. The absolute error surpassed 0.05 g/cm for 27 of the 119 compounds (22%). The largest errors occurred for compounds containing fused rings and for compounds with three -NH or -OH groups. Overall, the present approach for estimating the densities of benzene-derived explosives with different functional groups was found to be reliable. Graphical abstract Application and reliability of average atom volume in the crystal density prediction of energetic compounds containing benzene ring.